3-(2-amino-1,3-thiazol-4-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]propanamide

• ChemBase ID: 388388
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n1c(scc1CCC(=O)N[C@@H]1CN(Cc2ccccc2)CC1)N
• Canonical SMILES: O=C(N[C@H]1CCN(C1)Cc1ccccc1)CCc1csc(n1)N
• InChI: InChI=1S/C17H22N4OS/c18-17-20-15(12-23-17)6-7-16(22)19-14-8-9-21(11-14)10-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H2,18,20)(H,19,22)/t14-/m0/s1
• InChIKey: IANDLFGJBPIYCY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.396086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2111548
• LogD (pH = 7.4): 0.6217617
• Log P: 1.5516485
• Molar Refractivity: 92.8421 cm^3
• Polarizability: 35.565426 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.4
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6